910
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.78Å | 1.71Å | Aromatic |
| S1 | C5 | sing | 1.78Å | 1.69Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.41Å | 1.41Å | |
| C3 | C4 | sing | 1.37Å | 1.42Å | Aromatic |
| C3 | O20 | sing | 1.36Å | 1.44Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | BR19 | sing | 1.89Å | 1.89Å | |
| C5 | C9 | sing | 1.48Å | 1.50Å | Aromatic |
| C6 | O7 | sing | 1.35Å | 1.23Å | |
| C6 | O8 | doub | 1.22Å | 1.24Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| C11 | N29 | sing | 1.40Å | 1.38Å | |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | O25 | sing | 1.34Å | 1.24Å | |
| C22 | O26 | doub | 1.21Å | 1.23Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| N29 | C30 | sing | 1.47Å | 1.47Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | C34 | doub | 1.38Å | 1.44Å | Aromatic |
| C31 | C38 | sing | 1.38Å | 1.44Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.43Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | doub | 1.38Å | 1.44Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | sing | 1.38Å | 1.44Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | doub | 1.38Å | 1.44Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 96.0° | 98.4° |
| S1 | C2 | C3 | 109.5° | 102.2° |
| S1 | C2 | C6 | 120.5° | 128.9° |
| S1 | C5 | C4 | 108.9° | 102.3° |
| S1 | C5 | C9 | 121.1° | 128.9° |
| C3 | C2 | C6 | 130.0° | 128.9° |
| C2 | C3 | C4 | 111.6° | 118.4° |
| C2 | C3 | O20 | 127.0° | 120.8° |
| C2 | C6 | O7 | 121.0° | 120.0° |
| C2 | C6 | O8 | 117.5° | 120.0° |
| C4 | C3 | O20 | 121.4° | 120.8° |
| C3 | C4 | C5 | 114.0° | 118.8° |
| C3 | C4 | BR19 | 121.7° | 120.6° |
| C3 | O20 | C21 | 115.1° | 106.8° |
| C5 | C4 | BR19 | 124.3° | 120.6° |
| C4 | C5 | C9 | 130.0° | 128.8° |
| C5 | C9 | C10 | 121.3° | 120.1° |
| C5 | C9 | C14 | 119.3° | 120.1° |
| O7 | C6 | O8 | 121.5° | 120.0° |
| C6 | O7 | HO7 | 109.5° | 106.8° |
| C10 | C9 | C14 | 119.3° | 119.8° |
| C9 | C10 | C11 | 120.4° | 119.8° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C9 | C14 | C13 | 121.1° | 120.0° |
| C9 | C14 | H14 | 119.4° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.1° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | N29 | 117.0° | 120.0° |
| C12 | C11 | N29 | 123.1° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.2° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C11 | N29 | C30 | 125.3° | 120.0° |
| C11 | N29 | HN29 | 104.5° | 120.0° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | C14 | 119.1° | 120.2° |
| C12 | C13 | H13 | 120.4° | 119.8° |
| C14 | C13 | H13 | 120.4° | 119.9° |
| C13 | C14 | H14 | 119.5° | 120.0° |
| O20 | C21 | C22 | 109.8° | 109.4° |
| O20 | C21 | H211 | 109.3° | 109.4° |
| O20 | C21 | H212 | 109.3° | 109.5° |
| C22 | C21 | H211 | 109.3° | 109.5° |
| C22 | C21 | H212 | 109.4° | 109.5° |
| C21 | C22 | O25 | 119.2° | 120.0° |
| C21 | C22 | O26 | 118.3° | 120.0° |
| H211 | C21 | H212 | 109.7° | 109.5° |
| O25 | C22 | O26 | 122.5° | 120.0° |
| C22 | O25 | HO25 | 109.5° | 120.0° |
| C30 | N29 | HN29 | 104.5° | 120.0° |
| N29 | C30 | C31 | 113.3° | 109.4° |
| N29 | C30 | H301 | 107.4° | 109.5° |
| N29 | C30 | H302 | 108.2° | 109.5° |
| C31 | C30 | H301 | 107.4° | 109.5° |
| C31 | C30 | H302 | 108.2° | 109.5° |
| C30 | C31 | C34 | 119.6° | 120.0° |
| C30 | C31 | C38 | 119.3° | 120.0° |
| H301 | C30 | H302 | 112.5° | 109.5° |
| C34 | C31 | C38 | 121.1° | 120.0° |
| C31 | C34 | C35 | 119.9° | 120.0° |
| C31 | C34 | H34 | 120.0° | 120.0° |
| C31 | C38 | C37 | 119.2° | 120.0° |
| C31 | C38 | H38 | 120.4° | 120.0° |
| C35 | C34 | H34 | 120.1° | 120.0° |
| C34 | C35 | C36 | 118.9° | 120.0° |
| C34 | C35 | H35 | 120.5° | 120.0° |
| C36 | C35 | H35 | 120.5° | 120.0° |
| C35 | C36 | C37 | 121.4° | 120.0° |
| C35 | C36 | H36 | 119.3° | 120.0° |
| C37 | C36 | H36 | 119.3° | 120.0° |
| C36 | C37 | C38 | 119.4° | 120.0° |
| C36 | C37 | H37 | 120.3° | 119.9° |
| C38 | C37 | H37 | 120.3° | 120.1° |
| C37 | C38 | H38 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | C6 | 179.8° | 179.7° |
| S1 | C2 | C3 | C4 | 0.3° | 0.4° |
| S1 | C2 | C3 | O20 | 179.4° | 179.9° |
| C2 | S1 | C5 | C4 | 0.0° | 0.2° |
| C2 | S1 | C5 | C9 | 179.9° | 179.8° |
| S1 | C2 | C6 | O7 | 174.2° | 0.0° |
| S1 | C2 | C6 | O8 | 5.9° | 180.0° |
| C5 | S1 | C2 | C3 | 0.2° | 0.3° |
| C5 | S1 | C2 | C6 | 180.0° | 180.0° |
| S1 | C5 | C4 | C3 | 0.1° | 0.0° |
| S1 | C5 | C4 | C9 | 179.8° | 180.0° |
| S1 | C5 | C4 | BR19 | 179.9° | 180.0° |
| S1 | C5 | C9 | C10 | 138.1° | 39.7° |
| S1 | C5 | C9 | C14 | 42.1° | 140.0° |
| C2 | C3 | C4 | O20 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C4 | BR19 | 179.9° | 179.7° |
| C3 | C2 | C6 | O7 | 5.5° | 179.6° |
| C3 | C2 | C6 | O8 | 174.3° | 0.5° |
| C2 | C3 | O20 | C21 | 93.1° | 90.3° |
| C6 | C2 | C3 | C4 | 179.9° | 179.9° |
| C6 | C2 | C3 | O20 | 0.3° | 0.3° |
| C2 | C6 | O7 | O8 | 179.8° | 179.9° |
| C2 | C6 | O7 | HO7 | 179.8° | 180.0° |
| C3 | C4 | C5 | BR19 | 179.8° | 180.0° |
| C3 | C4 | C5 | C9 | 179.7° | 179.9° |
| C4 | C3 | O20 | C21 | 87.2° | 90.1° |
| O20 | C3 | C4 | C5 | 179.5° | 180.0° |
| O20 | C3 | C4 | BR19 | 0.3° | 0.0° |
| C3 | O20 | C21 | C22 | 175.7° | 180.0° |
| C3 | O20 | C21 | H211 | 64.5° | 60.0° |
| C3 | O20 | C21 | H212 | 55.6° | 60.0° |
| C4 | C5 | C9 | C10 | 42.0° | 140.3° |
| C4 | C5 | C9 | C14 | 137.7° | 40.0° |
| BR19 | C4 | C5 | C9 | 0.1° | 0.1° |
| C5 | C9 | C10 | C14 | 179.8° | 179.7° |
| C5 | C9 | C10 | C11 | 179.7° | 179.7° |
| C5 | C9 | C10 | H10 | 0.3° | 0.3° |
| C5 | C9 | C14 | C13 | 179.8° | 180.0° |
| C5 | C9 | C14 | H14 | 0.2° | 0.0° |
| O8 | C6 | O7 | HO7 | 0.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.4° |
| C9 | C10 | C11 | C12 | 0.1° | 0.6° |
| C9 | C10 | C11 | N29 | 179.8° | 179.7° |
| C10 | C9 | C14 | C13 | 0.1° | 0.3° |
| C10 | C9 | C14 | H14 | 180.0° | 179.7° |
| C14 | C9 | C10 | C11 | 0.1° | 0.6° |
| C14 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | H13 | 179.8° | 180.0° |
| C10 | C11 | C12 | N29 | 179.9° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| C10 | C11 | N29 | C30 | 152.7° | 179.7° |
| C10 | C11 | N29 | HN29 | 87.3° | 0.2° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | N29 | 0.2° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | N29 | C30 | 27.2° | 0.0° |
| C12 | C11 | N29 | HN29 | 92.8° | 179.9° |
| N29 | C11 | C12 | C13 | 179.9° | 180.0° |
| N29 | C11 | C12 | H12 | 0.1° | 0.0° |
| C11 | N29 | C30 | HN29 | 120.0° | 179.9° |
| C11 | N29 | C30 | C31 | 86.6° | 180.0° |
| C11 | N29 | C30 | H301 | 155.1° | 60.0° |
| C11 | N29 | C30 | H302 | 33.4° | 60.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| O20 | C21 | C22 | H211 | 119.9° | 119.9° |
| O20 | C21 | C22 | H212 | 120.0° | 120.0° |
| O20 | C21 | H211 | H212 | 119.9° | 120.0° |
| O20 | C21 | C22 | O25 | 3.6° | 180.0° |
| O20 | C21 | C22 | O26 | 176.4° | 0.0° |
| C22 | C21 | H211 | H212 | 120.0° | 120.1° |
| C21 | C22 | O25 | O26 | 179.9° | 180.0° |
| C21 | C22 | O25 | HO25 | 179.9° | 180.0° |
| H211 | C21 | C22 | O25 | 116.3° | 60.1° |
| H211 | C21 | C22 | O26 | 63.8° | 120.0° |
| H212 | C21 | C22 | O25 | 123.6° | 60.0° |
| H212 | C21 | C22 | O26 | 56.4° | 120.0° |
| O26 | C22 | O25 | HO25 | 0.0° | 0.0° |
| N29 | C30 | C31 | H301 | 118.4° | 120.0° |
| N29 | C30 | C31 | H302 | 120.0° | 120.0° |
| N29 | C30 | H301 | H302 | 119.0° | 120.0° |
| N29 | C30 | C31 | C34 | 83.7° | 90.0° |
| N29 | C30 | C31 | C38 | 96.5° | 90.3° |
| HN29 | N29 | C30 | C31 | 153.5° | 0.1° |
| HN29 | N29 | C30 | H301 | 35.1° | 120.1° |
| HN29 | N29 | C30 | H302 | 86.6° | 119.9° |
| C31 | C30 | H301 | H302 | 118.9° | 120.0° |
| C30 | C31 | C34 | C38 | 179.8° | 179.7° |
| C30 | C31 | C34 | C35 | 179.8° | 180.0° |
| C30 | C31 | C34 | H34 | 0.2° | 0.1° |
| C30 | C31 | C38 | C37 | 179.8° | 179.8° |
| C30 | C31 | C38 | H38 | 0.2° | 0.3° |
| H301 | C30 | C31 | C34 | 157.9° | 30.0° |
| H301 | C30 | C31 | C38 | 21.9° | 149.7° |
| H302 | C30 | C31 | C34 | 36.3° | 150.0° |
| H302 | C30 | C31 | C38 | 143.5° | 29.7° |
| C31 | C34 | C35 | H34 | 180.0° | 180.0° |
| C31 | C34 | C35 | C36 | 0.0° | 0.0° |
| C31 | C34 | C35 | H35 | 180.0° | 179.9° |
| C34 | C31 | C38 | C37 | 0.1° | 0.5° |
| C34 | C31 | C38 | H38 | 179.9° | 179.9° |
| C38 | C31 | C34 | C35 | 0.0° | 0.3° |
| C38 | C31 | C34 | H34 | 180.0° | 179.7° |
| C31 | C38 | C37 | C36 | 0.1° | 0.5° |
| C31 | C38 | C37 | H38 | 180.0° | 179.5° |
| C31 | C38 | C37 | H37 | 179.9° | 179.7° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.0° | 0.0° |
| C34 | C35 | C36 | H36 | 180.0° | 180.0° |
| H34 | C34 | C35 | C36 | 180.0° | 180.0° |
| H34 | C34 | C35 | H35 | 0.0° | 0.1° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.0° | 0.2° |
| C35 | C36 | C37 | H37 | 179.9° | 180.0° |
| H35 | C35 | C36 | C37 | 180.0° | 180.0° |
| H35 | C35 | C36 | H36 | 0.0° | 0.0° |
| C36 | C37 | C38 | H37 | 180.0° | 179.8° |
| C36 | C37 | C38 | H38 | 179.9° | 180.0° |
| H36 | C36 | C37 | C38 | 179.9° | 179.8° |
| H36 | C36 | C37 | H37 | 0.1° | 0.0° |
| H37 | C37 | C38 | H38 | 0.1° | 0.2° |
